(2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C18H18F3N3OS — CID 4869740

IUPAC(2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18F3N3OS/c1-26-15-5-3-2-4-14(15)17(25)24-10-8-23(9-11-24)16-7-6-13(12-22-16)18(19,20)21/h2-7,12H,8-11H2,1H3
InChIKeyMPEXHFBNWXAOFK-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.78
Rot. Bonds3

About (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 4869740) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID4869740
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC Name(2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCSc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C18H18F3N3OS/c1-26-15-5-3-2-4-14(15)17(25)24-10-8-23(9-11-24)16-7-6-13(12-22-16)18(19,20)21/h2-7,12H,8-11H2,1H3
InChIKeyMPEXHFBNWXAOFK-UHFFFAOYSA-N
XLogP3.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 4869740) is (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CSc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is MPEXHFBNWXAOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS/c1-26-15-5-3-2-4-14(15)17(25)24-10-8-23(9-11-24)16-7-6-13(12-22-16)18(19,20)21/h2-7,12H,8-11H2,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 381.42 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4869740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).